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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015788
loop_
_publ_author_name
'Armbruster, T.'
'Lazic, B.'
'Galuskina, I. O.'
'Galuskin, E. V.'
'Gnos, E.'
'Marzec, K. M.'
'Gazeev, V. M.'
_publ_section_title
;
 Trabzonite, Ca4[Si3O9(OH)]OH: crystal structure, revised formula, new occurrence
 and relation to killalaite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              455
_journal_page_last               472
_journal_paper_doi               10.1180/minmag.2012.076.3.02
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Northern Caucasus, Russia'
_chemical_formula_sum            'Ca6.32 H3.36 O16 Si4'
_chemical_name_mineral           Killalaite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.692
_cell_angle_gamma                90
_cell_length_a                   6.824
_cell_length_b                   15.465
_cell_length_c                   6.839
_cell_formula_units_Z            2
_cell_volume                     715.247
_database_code_amcsd             0018997
_exptl_crystal_density_diffrn    2.902
_cod_duplicate_entry             1519934
_cod_original_formula_sum        'Ca6.32 H3.36 Si4 O16'
_cod_database_code               9015788
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,1/2-y,z
3 -x,1/2+y,-z
4 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.33240 -0.09374 0.92950 1.00000 0.02170
Ca2 0.71970 -0.10117 0.33150 1.00000 0.02970
Ca3 0.00840 0.25000 0.33510 1.00000 0.03000
Ca4 0.91960 0.25000 0.83140 1.00000 0.03320
Ca5 0.52160 0.25000 0.48150 0.32000 0.01300
H2 0.55500 -0.13100 0.67000 0.68000 0.05000
Si1 0.81420 -0.08700 0.83820 1.00000 0.02050
Si2 0.77980 0.08307 0.59960 1.00000 0.01590
O1 0.67840 -0.05830 0.00100 1.00000 0.01820
O2 0.69040 -0.14610 0.66410 1.00000 0.03060
O3 0.00390 -0.14380 0.92030 1.00000 0.02120
O4 0.67010 0.04870 0.39040 1.00000 0.03790
O5 0.62960 0.13080 0.73260 1.00000 0.02700
O6 0.95470 0.15090 0.57400 1.00000 0.02350
O7 0.88610 -0.00040 0.72430 1.00000 0.03860
O8 0.27610 0.25000 0.76300 1.00000 0.05500
O9 0.66140 0.25000 0.15410 1.00000 0.02900
H8 0.41800 0.25000 0.77000 1.00000 0.05000
H9 0.54000 0.25000 0.22000 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018997
